HfBrN - P-3m1

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Hexagonal

Lattice Constant a (Å)

3.626

Lattice Constant b (Å)

3.626

Space Group

P-3m1

Formation Energy (eV/f.u.)

-3.4998

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

163.923

70.150

0.000

yy

70.150

163.923

0.000

zz

0.000

0.000

46.886

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007468

-0.003196

0.000000

yy

-0.003196

0.007468

0.000000

zz

0.000000

0.000000

0.021328

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-HfBrN_P-3m1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

133.902

133.903

1.000

Shear Modulus (N/m)

46.886

46.886

1.000

Poisson’s Ratio

0.428

0.428

1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

117.037

117.036

1.000

Shear Modulus (N/m)

46.886

46.886

1.000

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

2.0749

Band Gap (HSE, eV)

2.9981

Ionization Energy (HSE, eV)

-7.041

Electron Affinity (HSE, eV)

-4.043

Effective Mass of Electron Max. (m0)

55.762

Effective Mass of Electron Min. (m0)

-1.617

Effective Mass of Hole Max. (m0)

1.623

Effective Mass of Hole Min. (m0)

1.446

Location of Valence Band Maximum

[-0.050000, -0.050000]

Location of Conduction Band Minimum

[0.333333, 0.333333]

3.1 Global Band Structure (PBE)

../_images/3D_band-HfBrN_P-3m1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-HfBrN_P-3m1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Hf-HfBrN_P-3m1.png ../_images/BAND_PDOS_Br-HfBrN_P-3m1.png ../_images/BAND_PDOS_N-HfBrN_P-3m1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-HfBrN_P-3m1.png

4. Optical Spectrums (HSE)

../_images/Optical-HfBrN_P-3m1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-HfBrN_P-3m1.png

References

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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